1-(2-methylquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C18H14F3N3O — CID 4129037

IUPAC1-(2-methylquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C18H14F3N3O/c1-11-9-16(14-7-2-3-8-15(14)22-11)24-17(25)23-13-6-4-5-12(10-13)18(19,20)21/h2-10H,1H3,(H2,22,23,24,25)
InChIKeyJKWVVRXLBAMQLY-UHFFFAOYSA-N
MW345.32 g/mol
LogP5.21
Rot. Bonds2

About 1-(2-methylquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(2-methylquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4129037) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-(2-methylquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-methylquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID4129037
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name1-(2-methylquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2n1
InChIInChI=1S/C18H14F3N3O/c1-11-9-16(14-7-2-3-8-15(14)22-11)24-17(25)23-13-6-4-5-12(10-13)18(19,20)21/h2-10H,1H3,(H2,22,23,24,25)
InChIKeyJKWVVRXLBAMQLY-UHFFFAOYSA-N
XLogP5.21
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.32
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-methylquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 4129037) is 1-(2-methylquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-methylquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-methylquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is Cc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2n1.
What is the InChIKey of 1-(2-methylquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JKWVVRXLBAMQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O/c1-11-9-16(14-7-2-3-8-15(14)22-11)24-17(25)23-13-6-4-5-12(10-13)18(19,20)21/h2-10H,1H3,(H2,22,23,24,25).
What are the key properties of 1-(2-methylquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(2-methylquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 345.32 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylquinolin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4129037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).